Compound Detail

CHEMBL4573547

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CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C#N)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4573547
Phase	Preclinical
Structure Type	MOL
InChI Key	DLNAZINCLYSSMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

4.24

ALogP

HBA

HBD

105.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.82	6.82	150.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.77	6.77	170.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.55	6.55	280.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.41	6.41	390.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.39	6.39	410.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.86	5.86	1390.0	1
T47D CHEMBL614361	IC50	5.66	5.66	2180.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.29	5.29	5160.0	1
MCF7 CHEMBL387	IC50	4.88	4.88	13020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	150.0	nM	6.82	Inhibition of human wild type BRAF by Kinase-Glo luminescence assay	31284081
Vascular endothelial growth factor receptor 2	IC50	=	170.0	nM	6.77	Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec...	31284081
Fibroblast growth factor receptor 1	IC50	=	280.0	nM	6.55	Inhibition of FGFR1 (unknown origin)	31284081
Platelet-derived growth factor receptor beta	IC50	=	390.0	nM	6.41	Inhibition of PDGFR beta (unknown origin)	31284081
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	410.0	nM	6.39	Inhibition of RAF1 (unknown origin)	31284081
Angiopoietin-1 receptor	IC50	=	1390.0	nM	5.86	Inhibition of TIE2 (unknown origin)	31284081
T47D	IC50	=	2180.0	nM	5.66	Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4...	31284081
Mast/stem cell growth factor receptor Kit	IC50	=	5160.0	nM	5.29	Inhibition of c-kit (unknown origin)	31284081
MCF7	IC50	=	13020.0	nM	4.88	Cytotoxicity against human MCF7 cells expressing VEGFR2 and wild type BRAF measu...	31284081

PubMed	DOI	Target Context	# Activities
31284081	10.1016/j.ejmech.2019.06.063	Unchecked	10
31284081	10.1016/j.ejmech.2019.06.063	MCF7	3
31284081	10.1016/j.ejmech.2019.06.063	T47D	2
31284081	10.1016/j.ejmech.2019.06.063	K562	1
31284081	10.1016/j.ejmech.2019.06.063	NCI-H23	1
31284081	10.1016/j.ejmech.2019.06.063	NCI-H226	1
31284081	10.1016/j.ejmech.2019.06.063	MDA-MB-468	1
31284081	10.1016/j.ejmech.2019.06.063	EKVX	1
31284081	10.1016/j.ejmech.2019.06.063	A549	1
31284081	10.1016/j.ejmech.2019.06.063	SR	1
31284081	10.1016/j.ejmech.2019.06.063	RPMI-8226	1
31284081	10.1016/j.ejmech.2019.06.063	MOLT-4	1
31284081	10.1016/j.ejmech.2019.06.063	HL-60(TB)	1
31284081	10.1016/j.ejmech.2019.06.063	CCRF-CEM	1
31284081	10.1016/j.ejmech.2019.06.063	RAF proto-oncogene serine/threonine-protein kinase	1
31284081	10.1016/j.ejmech.2019.06.063	Mast/stem cell growth factor receptor Kit	1
31284081	10.1016/j.ejmech.2019.06.063	Angiopoietin-1 receptor	1
31284081	10.1016/j.ejmech.2019.06.063	Fibroblast growth factor receptor 1	1
31284081	10.1016/j.ejmech.2019.06.063	Platelet-derived growth factor receptor beta	1
31284081	10.1016/j.ejmech.2019.06.063	Serine/threonine-protein kinase B-raf	1

Data from ChEMBL 36 via Core Engine